(E,2R,3S)-3-phenylmethoxynon-5-ene-1,2,9-triol

C16H24O4 — CID 100933874

IUPAC(E,2R,3S)-3-phenylmethoxynon-5-ene-1,2,9-triol
SMILESOCCC/C=C/C[C@H](OCc1ccccc1)[C@H](O)CO
InChIInChI=1S/C16H24O4/c17-11-7-2-1-6-10-16(15(19)12-18)20-13-14-8-4-3-5-9-14/h1,3-6,8-9,15-19H,2,7,10-13H2/b6-1+/t15-,16+/m1/s1
InChIKeyGSFYDHIRPMTXCM-XZFCPUPVSA-N
MW280.36 g/mol
LogP1.64
Rot. Bonds10

About (E,2R,3S)-3-phenylmethoxynon-5-ene-1,2,9-triol

(E,2R,3S)-3-phenylmethoxynon-5-ene-1,2,9-triol (PubChem CID 100933874) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is (E,2R,3S)-3-phenylmethoxynon-5-ene-1,2,9-triol.

Molecular Properties

Compound Name(E,2R,3S)-3-phenylmethoxynon-5-ene-1,2,9-triol
PubChem CID100933874
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name(E,2R,3S)-3-phenylmethoxynon-5-ene-1,2,9-triol
SMILESOCCC/C=C/C[C@H](OCc1ccccc1)[C@H](O)CO
InChIInChI=1S/C16H24O4/c17-11-7-2-1-6-10-16(15(19)12-18)20-13-14-8-4-3-5-9-14/h1,3-6,8-9,15-19H,2,7,10-13H2/b6-1+/t15-,16+/m1/s1
InChIKeyGSFYDHIRPMTXCM-XZFCPUPVSA-N
XLogP1.64
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-3-phenylmethoxybutane-1,2,4-triol
CID 10921802
(3R,4R,5R)-5,6-dihydroxy-3,4-bis(phenylmethoxy)hexanal
CID 87262078
(2S,3R,4R,5S)-3,4-bis(phenylmethoxy)hexane-1,2,5,6-tetrol
CID 10893804
(E,2R,3R)-2-phenylmethoxyoctadec-4-ene-1,3-diol
CID 11047429
(2R,3R)-2-phenylmethoxybutane-1,3-diol
CID 130609358
(2R,3S)-1-phenylmethoxybutane-1,2,3,4-tetrol
CID 69033542
(2R,3R)-3-phenylmethoxybutane-1,2-diol
CID 13119193
3,4-dihydroxy-2-phenylmethoxybutanal
CID 174530051
(2S,3S)-2,4-bis(phenylmethoxy)butane-1,3-diol
CID 14303090
(2S)-2-phenylmethoxyhenicosane-1,3-diol
CID 70526440
2,4,5,6-tetrahydroxy-3-phenylmethoxyhexanal
CID 561693
(4R,5R)-4-ethyl-5-phenylmethoxydec-9-en-1-ol
CID 134846538

Frequently Asked Questions

What is the IUPAC name of (E,2R,3S)-3-phenylmethoxynon-5-ene-1,2,9-triol?
The IUPAC name of (E,2R,3S)-3-phenylmethoxynon-5-ene-1,2,9-triol (CID 100933874) is (E,2R,3S)-3-phenylmethoxynon-5-ene-1,2,9-triol.
What is the SMILES notation for (E,2R,3S)-3-phenylmethoxynon-5-ene-1,2,9-triol?
The canonical SMILES for (E,2R,3S)-3-phenylmethoxynon-5-ene-1,2,9-triol is OCCC/C=C/C[C@H](OCc1ccccc1)[C@H](O)CO.
What is the InChIKey of (E,2R,3S)-3-phenylmethoxynon-5-ene-1,2,9-triol?
The InChIKey is GSFYDHIRPMTXCM-XZFCPUPVSA-N. The full InChI is InChI=1S/C16H24O4/c17-11-7-2-1-6-10-16(15(19)12-18)20-13-14-8-4-3-5-9-14/h1,3-6,8-9,15-19H,2,7,10-13H2/b6-1+/t15-,16+/m1/s1.
What are the key properties of (E,2R,3S)-3-phenylmethoxynon-5-ene-1,2,9-triol?
(E,2R,3S)-3-phenylmethoxynon-5-ene-1,2,9-triol has a molecular weight of 280.36 g/mol, XLogP of 1.64, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,3S)-3-phenylmethoxynon-5-ene-1,2,9-triol is sourced from PubChem (CID 100933874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).